Task 38600547
| Name | JNK1_A17_A21_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-2-6-RND6470_2 |
| Workunit | 31555234 |
| Created | 9 Apr 2026, 4:31:55 UTC |
| Sent | 9 Apr 2026, 4:32:13 UTC |
| Report deadline | 14 Apr 2026, 4:32:13 UTC |
| Received | 9 Apr 2026, 21:35:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 636765 |
| Run time | 8 hours 3 min 30 sec |
| CPU time | 5 hours 46 min 26 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,745.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 668.97 MB |
| Peak swap size | 6.73 GB |
| Peak disk usage | 4.48 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
05:21:31 (12812): wrapper (7.9.26016): starting
05:21:31 (12812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A21_0.pdb
QB_A17_A21_0.xml
QB_A17_A21.inpcrd
QB_A17_A21_input.yaml
QB_A17_A21.pdb
QB_A17_A21.prmtop
QB_A17_A21_sys.xml
run.bat
run.sh
05:21:34 (12812): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:21:34 (12812): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'F:\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'F:\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835235} normal block at 0x000002345F69CCB0, 8 bytes long.
Data: < e_4 > 00 00 65 5F 34 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000234613B46D0, 1080 bytes long.
Data: < 7 > E8 37 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002345F6917E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:32:12 (18168): wrapper (7.9.26016): starting
09:32:12 (18168): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849918} normal block at 0x000001DE1473D950, 8 bytes long.
Data: < > 00 00 C0 14 DE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x000001DE1631EB70, 1080 bytes long.
Data: < L > F0 1B 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DE14730CA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:25:06 (5200): wrapper (7.9.26016): starting
12:25:06 (5200): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:31:25 (5200): C:/Windows/system32/cmd.exe exited; CPU time 5563.390625
14:31:25 (5200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 105025666 bytes.
Dumping objects ->
{3850007} normal block at 0x000001F92C845D40, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849996} normal block at 0x000001F92E3F0940, 32 bytes long.
Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849985} normal block at 0x000001F92E3F0700, 32 bytes long.
Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3849974} normal block at 0x000001F92E3F15A0, 32 bytes long.
Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849963} normal block at 0x000001F92E3F1420, 32 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{3849932} normal block at 0x000001F92C846360, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849921} normal block at 0x000001F92E329670, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3849918} normal block at 0x000001F92C83E880, 8 bytes long.
Data: < ¶,ù > 00 00 B6 2C F9 01 00 00
{3849275} normal block at 0x000001F92E3291B0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848642} normal block at 0x000001F92C83E510, 8 bytes long.
Data: <@iC.ù > 40 69 43 2E F9 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F92C830DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F92C831B80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001F92C847160, 16 bytes long.
Data: <Èw„,ù > C8 77 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F92C846CB0, 16 bytes long.
Data: < w„,ù > A0 77 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F92C8425F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001F92C8469E0, 16 bytes long.
Data: <xw„,ù > 78 77 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F92C8466C0, 16 bytes long.
Data: <Pw„,ù > 50 77 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F92C8472A0, 16 bytes long.
Data: <(w„,ù > 28 77 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F92C846530, 16 bytes long.
Data: < w„,ù > 00 77 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F92C845DB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001F92C8468A0, 16 bytes long.
Data: <Øê‚,ù > D8 EA 82 2C F9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F92C842710, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001F92C8464E0, 16 bytes long.
Data: <°ê‚,ù > B0 EA 82 2C F9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F92C846DF0, 16 bytes long.
Data: < ê‚,ù > 88 EA 82 2C F9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F92C846940, 16 bytes long.
Data: <`ê‚,ù > 60 EA 82 2C F9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F92C846B70, 16 bytes long.
Data: <8ê‚,ù > 38 EA 82 2C F9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F92C846FD0, 16 bytes long.
Data: < ê‚,ù > 10 EA 82 2C F9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F92C846B20, 16 bytes long.
Data: <èé‚,ù > E8 E9 82 2C F9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F92C841DB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001F92C846C60, 16 bytes long.
Data: <Àé‚,ù > C0 E9 82 2C F9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F92C82E9C0, 320 bytes long.
Data: <`l„,ù ° „,ù > 60 6C 84 2C F9 01 00 00 B0 1D 84 2C F9 01 00 00
{275} normal block at 0x000001F92C846A80, 16 bytes long.
Data: <àv„,ù > E0 76 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F92C846BC0, 16 bytes long.
Data: <¸v„,ù > B8 76 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F92C842170, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001F92C846850, 16 bytes long.
Data: < v„,ù > 90 76 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F92C842110, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001F92C846670, 16 bytes long.
Data: <Øu„,ù > D8 75 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F92C846F30, 16 bytes long.
Data: <°u„,ù > B0 75 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F92C847110, 16 bytes long.
Data: < u„,ù > 88 75 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F92C846620, 16 bytes long.
Data: <`u„,ù > 60 75 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F92C846C10, 16 bytes long.
Data: <8u„,ù > 38 75 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F92C846760, 16 bytes long.
Data: < u„,ù > 10 75 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F92C846990, 16 bytes long.
Data: < ^„,ù > 90 5E 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F92C845E90, 40 bytes long.
Data: < i„,ù `c„,ù > 90 69 84 2C F9 01 00 00 60 63 84 2C F9 01 00 00
{261} normal block at 0x000001F92C847390, 16 bytes long.
Data: <ðt„,ù > F0 74 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F92C8471B0, 16 bytes long.
Data: <Èt„,ù > C8 74 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F92C841F30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001F92C846800, 16 bytes long.
Data: < t„,ù > A0 74 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F92C8474A0, 992 bytes long.
Data: < h„,ù 0 „,ù > 00 68 84 2C F9 01 00 00 30 1F 84 2C F9 01 00 00
{93} normal block at 0x000001F92C841E10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001F92C83E0B0, 16 bytes long.
Data: <À`„,ù > C0 60 84 2C F9 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F92C8460C0, 40 bytes long.
Data: <°àƒ,ù „,ù > B0 E0 83 2C F9 01 00 00 10 1E 84 2C F9 01 00 00
{70} normal block at 0x000001F92C83EC40, 16 bytes long.
Data: < êmÎ÷ > 80 EA 6D CE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F92C83EBF0, 16 bytes long.
Data: <@émÎ÷ > 40 E9 6D CE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F92C83E650, 16 bytes long.
Data: <øWjÎ÷ > F8 57 6A CE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F92C83E470, 16 bytes long.
Data: <ØWjÎ÷ > D8 57 6A CE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F92C83EB00, 16 bytes long.
Data: <P jÎ÷ > 50 04 6A CE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F92C83E830, 16 bytes long.
Data: <0 jÎ÷ > 30 04 6A CE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F92C83E740, 16 bytes long.
Data: <à jÎ÷ > E0 02 6A CE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F92C83ED80, 16 bytes long.
Data: < jÎ÷ > 10 04 6A CE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F92C83E6A0, 16 bytes long.
Data: <p jÎ÷ > 70 04 6A CE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F92C83EA10, 16 bytes long.
Data: < ÀhÎ÷ > 18 C0 68 CE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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